从头计算在矿物压致相变研究中的应用

Application of ab Initio Calculation in Pressure-Induced Phase Transitions of Mineral

在简要介绍基于密度泛函理论(DFT)的从头计算基本原理的基础上,以超高压下CaTiO3的结构变化趋势、α-磷铝矿在高压下是否非晶化的判断、ZnS发生压致相变路径的计算和FeS高压变体物性的计算为例,说明了从头计算可以解决矿物压致相变的诸多问题,如p-V状态方程的计算,相变压力pT、相变路径、各高压变体物性变化的求解以及极端高压下变体的预测等。

This paper gives a brief introduction of the basic principle of ab initio calculation based on the density functional theory （DFT）, and presents some examples the high-pressure behavior of CaTiO3, the possibility of a high-pressure amorphous phase in α-berlinite,the path of pressure-induced phase transition in ZnS,the properties of FeS polymorphs under high pressure, and so on to illustrate the applications of ab initio calculation in solving problems of pressure-induced phase transitions of minerals. For example, it can be used to calculate the p-V equation of state, derive the pressure of phase transformation, study the atomic pathway, work out the physical properties of high-pressure polymorphs and predict some possible polymorphs under uttermost high pressure.